element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C3D3_oP68_33_2a_9a_3a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.0628', '0.41522314', '0.56471684', '0.33164218', '0.42195396', '0.93935049', '0.40476398', '0.079945303', '0.80771984', '0.36006333', '0.52201424', '0.83429616', '0.33313145', '0.52368505', '0.05504208', '0.25912222', '0.36247444', '0.91360926', '0.43713273', '0.19118481', '0.71282606', '0.45132068', '0.93438908', '0.83479565', '0.33459197', '0.020359202', '0.76695468', '0.35589333', '0.16751825', '0.20471393', '0.29159219', '0.020852277', '0.063978613', '0.46240139', '0.27037641', '0.99999076', '0.10314774', '0.0054504892', '0.91805885', '0.39330068', '0.21597147', '0.96528373', '0.35979261', '0.066532438', '0.098682496', '0.086356083', '0.16789761', '0.020997443', '0.040244383', '0.94319664', '0.8141409', '0.1836891', '0.9057916', '0.92015908'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.33164218 0.42195396 0.93935049] [0.40476398 0.0799453 0.80771984] [0.36006333 0.52201424 0.83429616] [0.33313145 0.52368505 0.05504208] [0.25912222 0.36247444 0.91360926] [0.43713273 0.19118481 0.71282606] [0.45132068 0.93438908 0.83479565] [0.33459197 0.0203592 0.76695468] [0.35589333 0.16751825 0.20471393] [0.29159219 0.02085228 0.06397861] [0.46240139 0.27037641 0.99999076] [0.10314774 0.00545049 0.91805885] [0.39330068 0.21597147 0.96528373] [0.35979261 0.06653244 0.0986825 ] [0.08635608 0.16789761 0.02099744] [0.04024438 0.94319664 0.8141409 ] [0.1836891 0.9057916 0.92015908]] spacegroup = 33 cell = [[14.0628, 0, 0], [0, 5.8392, 0], [0, 0, 7.9415]] ========================================= Step Time Energy fmax BFGS: 0 15:37:40 -254.344062 15.387669 BFGS: 1 15:37:40 -258.536341 3.953643 BFGS: 2 15:37:41 -260.465042 4.237671 BFGS: 3 15:37:41 -262.337343 5.585671 BFGS: 4 15:37:41 -264.158060 5.495417 BFGS: 5 15:37:41 -265.685900 4.426282 BFGS: 6 15:37:42 -266.839499 2.272823 BFGS: 7 15:37:42 -267.366160 2.968448 BFGS: 8 15:37:42 -268.199622 1.839944 BFGS: 9 15:37:43 -267.359355 13.376233 BFGS: 10 15:37:43 -268.539937 3.249927 BFGS: 11 15:37:44 -268.040187 6.951465 BFGS: 12 15:37:45 -268.850368 2.576092 BFGS: 13 15:37:45 -269.116598 2.757465 BFGS: 14 15:37:46 -269.510942 12.980750 BFGS: 15 15:37:47 -269.750855 3.821692 BFGS: 16 15:37:48 -269.972161 3.599287 BFGS: 17 15:37:48 -270.138595 3.200760 BFGS: 18 15:37:49 -270.445154 1.007899 BFGS: 19 15:37:49 -270.582077 4.288276 BFGS: 20 15:37:50 -270.696199 2.482793 BFGS: 21 15:37:51 -270.798388 1.268022 BFGS: 22 15:37:51 -270.857481 1.126704 BFGS: 23 15:37:51 -270.948603 0.465086 BFGS: 24 15:37:52 -270.998089 0.540943 BFGS: 25 15:37:52 -271.045692 0.476537 BFGS: 26 15:37:53 -271.111178 0.742903 BFGS: 27 15:37:53 -271.171921 0.801757 BFGS: 28 15:37:54 -271.224206 0.693813 BFGS: 29 15:37:54 -271.271436 0.527246 BFGS: 30 15:37:55 -271.307046 0.571826 BFGS: 31 15:37:55 -271.339659 0.488425 BFGS: 32 15:37:55 -271.369426 0.602561 BFGS: 33 15:37:56 -271.403927 0.489602 BFGS: 34 15:37:57 -271.437897 0.627872 BFGS: 35 15:37:57 -271.471854 0.528237 BFGS: 36 15:37:58 -271.503392 0.634025 BFGS: 37 15:37:58 -271.534737 0.471526 BFGS: 38 15:37:58 -271.606983 0.625530 BFGS: 39 15:37:59 -271.640240 1.198768 BFGS: 40 15:37:59 -271.684106 2.442421 BFGS: 41 15:38:00 -271.713360 1.259476 BFGS: 42 15:38:00 -271.750114 1.066245 BFGS: 43 15:38:01 -271.783102 0.908901 BFGS: 44 15:38:01 -271.821801 1.137747 BFGS: 45 15:38:02 -271.859723 1.470139 BFGS: 46 15:38:02 -271.900691 1.859412 BFGS: 47 15:38:02 -271.930699 2.123495 BFGS: 48 15:38:03 -271.969975 2.348229 BFGS: 49 15:38:03 -272.013134 2.579037 BFGS: 50 15:38:04 -272.061608 2.900802 BFGS: 51 15:38:04 -272.113517 3.369388 BFGS: 52 15:38:05 -272.173140 3.807497 BFGS: 53 15:38:05 -272.237851 4.383731 BFGS: 54 15:38:06 -272.312768 4.660681 BFGS: 55 15:38:07 -272.399369 4.542593 BFGS: 56 15:38:07 -272.505488 3.158552 BFGS: 57 15:38:08 -272.570122 4.437070 BFGS: 58 15:38:08 -272.697087 0.855830 BFGS: 59 15:38:09 -272.803267 0.869614 BFGS: 60 15:38:09 -272.984473 2.198494 BFGS: 61 15:38:10 -273.085031 1.930545 BFGS: 62 15:38:11 -273.138927 1.483828 BFGS: 63 15:38:11 -273.214831 0.840495 BFGS: 64 15:38:12 -273.290744 0.787435 BFGS: 65 15:38:12 -273.380859 0.849875 BFGS: 66 15:38:13 -273.498402 0.866060 BFGS: 67 15:38:14 -273.626265 1.764007 BFGS: 68 15:38:14 -273.738740 3.234317 BFGS: 69 15:38:15 -273.870958 3.630700 BFGS: 70 15:38:15 -274.024050 5.408242 BFGS: 71 15:38:16 -274.316413 4.160991 BFGS: 72 15:38:16 -274.762821 2.654399 BFGS: 73 15:38:17 -274.981855 1.203570 BFGS: 74 15:38:17 -275.149108 0.943700 BFGS: 75 15:38:17 -275.251239 1.090040 BFGS: 76 15:38:18 -275.329586 1.246466 BFGS: 77 15:38:18 -275.451179 1.637216 BFGS: 78 15:38:19 -275.539919 1.686908 BFGS: 79 15:38:19 -275.628829 1.611441 BFGS: 80 15:38:20 -275.713141 1.474383 BFGS: 81 15:38:20 -275.801192 1.297864 BFGS: 82 15:38:21 -275.890478 1.221455 BFGS: 83 15:38:21 -275.968684 1.616517 BFGS: 84 15:38:22 -276.031216 1.945196 BFGS: 85 15:38:22 -276.142362 2.402226 BFGS: 86 15:38:23 -276.232715 2.408858 BFGS: 87 15:38:23 -276.327890 2.233707 BFGS: 88 15:38:23 -276.394140 1.769197 BFGS: 89 15:38:24 -276.438032 1.336322 BFGS: 90 15:38:25 -276.495709 0.921500 BFGS: 91 15:38:25 -276.547208 0.670745 BFGS: 92 15:38:26 -276.603002 0.429727 BFGS: 93 15:38:27 -276.667032 0.411675 BFGS: 94 15:38:27 -276.733596 0.347259 BFGS: 95 15:38:27 -276.803533 0.623259 BFGS: 96 15:38:28 -276.860938 0.499232 BFGS: 97 15:38:28 -276.889939 0.372034 BFGS: 98 15:38:29 -276.901575 0.328165 BFGS: 99 15:38:29 -276.921570 0.239075 BFGS: 100 15:38:30 -276.930744 0.312788 BFGS: 101 15:38:31 -276.945891 0.273349 BFGS: 102 15:38:31 -276.964135 0.411299 BFGS: 103 15:38:32 -276.971293 0.263779 BFGS: 104 15:38:32 -276.987069 0.222409 BFGS: 105 15:38:33 -276.993879 0.140944 BFGS: 106 15:38:33 -276.999863 0.193307 BFGS: 107 15:38:34 -276.996279 0.189925 BFGS: 108 15:38:34 -277.008884 0.238814 BFGS: 109 15:38:35 -277.013361 0.291465 BFGS: 110 15:38:35 -277.016111 0.252755 BFGS: 111 15:38:36 -277.030435 0.174486 BFGS: 112 15:38:36 -277.038310 0.175952 BFGS: 113 15:38:37 -277.054333 0.265036 BFGS: 114 15:38:37 -277.050518 0.310352 BFGS: 115 15:38:37 -277.062708 0.322248 BFGS: 116 15:38:38 -277.066830 0.260576 BFGS: 117 15:38:38 -277.072041 0.175692 BFGS: 118 15:38:38 -277.075648 0.150987 BFGS: 119 15:38:39 -277.080664 0.162808 BFGS: 120 15:38:39 -277.084880 0.164143 BFGS: 121 15:38:40 -277.084172 0.124973 BFGS: 122 15:38:40 -277.093135 0.124213 BFGS: 123 15:38:40 -277.098441 0.118483 BFGS: 124 15:38:40 -277.102626 0.143602 BFGS: 125 15:38:41 -277.106406 0.186042 BFGS: 126 15:38:41 -277.110955 0.140988 BFGS: 127 15:38:41 -277.115861 0.150249 BFGS: 128 15:38:42 -277.122556 0.148816 BFGS: 129 15:38:42 -277.126873 0.136112 BFGS: 130 15:38:42 -277.130484 0.105518 BFGS: 131 15:38:43 -277.134750 0.104159 BFGS: 132 15:38:44 -277.132392 0.102971 BFGS: 133 15:38:44 -277.136385 0.101548 BFGS: 134 15:38:44 -277.139292 0.102910 BFGS: 135 15:38:45 -277.143355 0.139116 BFGS: 136 15:38:45 -277.146986 0.139822 BFGS: 137 15:38:46 -277.149784 0.170474 BFGS: 138 15:38:46 -277.152367 0.230077 BFGS: 139 15:38:47 -277.154169 0.206962 BFGS: 140 15:38:47 -277.156045 0.202472 BFGS: 141 15:38:48 -277.158336 0.172258 BFGS: 142 15:38:48 -277.161220 0.150627 BFGS: 143 15:38:49 -277.162027 0.126777 BFGS: 144 15:38:49 -277.164083 0.070320 BFGS: 145 15:38:50 -277.165374 0.122412 BFGS: 146 15:38:50 -277.166056 0.044472 BFGS: 147 15:38:51 -277.166567 0.040780 BFGS: 148 15:38:51 -277.167092 0.044812 BFGS: 149 15:38:52 -277.167618 0.051312 BFGS: 150 15:38:52 -277.168135 0.046678 BFGS: 151 15:38:53 -277.168703 0.067543 BFGS: 152 15:38:53 -277.169499 0.081024 BFGS: 153 15:38:54 -277.170799 0.085571 BFGS: 154 15:38:54 -277.172874 0.136394 BFGS: 155 15:38:55 -277.175424 0.180222 BFGS: 156 15:38:55 -277.179450 0.178447 BFGS: 157 15:38:56 -277.187277 0.146841 BFGS: 158 15:38:56 -277.188193 0.117794 BFGS: 159 15:38:57 -277.189033 0.101324 BFGS: 160 15:38:57 -277.189024 0.087278 BFGS: 161 15:38:58 -277.189554 0.078688 BFGS: 162 15:38:58 -277.189960 0.069547 BFGS: 163 15:38:59 -277.190317 0.053109 BFGS: 164 15:38:59 -277.191744 0.070641 BFGS: 165 15:39:00 -277.192291 0.074630 BFGS: 166 15:39:01 -277.192899 0.059119 BFGS: 167 15:39:01 -277.193550 0.036294 BFGS: 168 15:39:01 -277.192898 0.029441 BFGS: 169 15:39:02 -277.193239 0.025076 BFGS: 170 15:39:02 -277.193511 0.033775 BFGS: 171 15:39:03 -277.193838 0.039020 BFGS: 172 15:39:03 -277.194196 0.042036 BFGS: 173 15:39:04 -277.194593 0.045192 BFGS: 174 15:39:04 -277.194984 0.045841 BFGS: 175 15:39:04 -277.195446 0.043639 BFGS: 176 15:39:05 -277.196038 0.055680 BFGS: 177 15:39:05 -277.202710 0.053253 BFGS: 178 15:39:05 -277.203462 0.064309 BFGS: 179 15:39:06 -277.204086 0.071405 BFGS: 180 15:39:07 -277.204782 0.049821 BFGS: 181 15:39:07 -277.205199 0.037592 BFGS: 182 15:39:07 -277.205643 0.049392 BFGS: 183 15:39:08 -277.206018 0.057965 BFGS: 184 15:39:08 -277.206336 0.059496 BFGS: 185 15:39:08 -277.206637 0.055895 BFGS: 186 15:39:09 -277.206904 0.050348 BFGS: 187 15:39:09 -277.207129 0.041629 BFGS: 188 15:39:09 -277.207327 0.038493 BFGS: 189 15:39:10 -277.207567 0.039989 BFGS: 190 15:39:10 -277.207904 0.035483 BFGS: 191 15:39:11 -277.208365 0.045879 BFGS: 192 15:39:11 -277.208796 0.044345 BFGS: 193 15:39:12 -277.209032 0.026994 BFGS: 194 15:39:12 -277.209107 0.025196 BFGS: 195 15:39:13 -277.209145 0.023841 BFGS: 196 15:39:13 -277.209202 0.023827 BFGS: 197 15:39:13 -277.209305 0.031693 BFGS: 198 15:39:14 -277.209484 0.042049 BFGS: 199 15:39:14 -277.209759 0.064412 BFGS: 200 15:39:14 -277.210160 0.083945 BFGS: 201 15:39:14 -277.210688 0.092087 BFGS: 202 15:39:14 -277.211231 0.087148 BFGS: 203 15:39:14 -277.211816 0.082608 BFGS: 204 15:39:15 -277.218237 0.080858 BFGS: 205 15:39:15 -277.218823 0.075896 BFGS: 206 15:39:16 -277.219445 0.075238 BFGS: 207 15:39:16 -277.220069 0.072649 BFGS: 208 15:39:16 -277.220686 0.070986 BFGS: 209 15:39:17 -277.221282 0.070460 BFGS: 210 15:39:18 -277.221851 0.081765 BFGS: 211 15:39:18 -277.222357 0.092461 BFGS: 212 15:39:19 -277.222652 0.091277 BFGS: 213 15:39:19 -277.223050 0.089702 BFGS: 214 15:39:19 -277.223229 0.089413 BFGS: 215 15:39:20 -277.223415 0.069419 BFGS: 216 15:39:20 -277.223625 0.055259 BFGS: 217 15:39:20 -277.223872 0.034108 BFGS: 218 15:39:21 -277.224048 0.022064 BFGS: 219 15:39:21 -277.224135 0.024301 BFGS: 220 15:39:22 -277.224220 0.015755 BFGS: 221 15:39:22 -277.224322 0.020045 BFGS: 222 15:39:22 -277.224456 0.018165 BFGS: 223 15:39:22 -277.224564 0.024671 BFGS: 224 15:39:23 -277.224664 0.030314 BFGS: 225 15:39:23 -277.224812 0.041072 BFGS: 226 15:39:23 -277.225111 0.054999 BFGS: 227 15:39:24 -277.225653 0.068044 BFGS: 228 15:39:24 -277.226214 0.071132 BFGS: 229 15:39:24 -277.226809 0.067146 BFGS: 230 15:39:25 -277.227399 0.057300 BFGS: 231 15:39:25 -277.227913 0.042105 BFGS: 232 15:39:25 -277.228313 0.021017 BFGS: 233 15:39:26 -277.228510 0.029195 BFGS: 234 15:39:26 -277.228668 0.028042 BFGS: 235 15:39:27 -277.228925 0.019315 BFGS: 236 15:39:27 -277.228963 0.010261 BFGS: 237 15:39:27 -277.228984 0.008135 BFGS: 238 15:39:28 -277.228988 0.006039 BFGS: 239 15:39:28 -277.228996 0.007622 BFGS: 240 15:39:28 -277.229004 0.009974 BFGS: 241 15:39:29 -277.229022 0.011858 BFGS: 242 15:39:29 -277.229053 0.014653 BFGS: 243 15:39:30 -277.229109 0.016818 BFGS: 244 15:39:30 -277.229206 0.017143 BFGS: 245 15:39:30 -277.229378 0.033768 BFGS: 246 15:39:30 -277.229665 0.050704 BFGS: 247 15:39:31 -277.229972 0.058196 BFGS: 248 15:39:31 -277.230313 0.065771 BFGS: 249 15:39:32 -277.230673 0.066262 BFGS: 250 15:39:32 -277.231019 0.055294 BFGS: 251 15:39:32 -277.227909 0.018153 BFGS: 252 15:39:33 -277.227975 0.012529 BFGS: 253 15:39:33 -277.228006 0.004441 BFGS: 254 15:39:34 -277.228009 0.004610 BFGS: 255 15:39:34 -277.231199 0.011560 BFGS: 256 15:39:34 -277.230992 0.055335 BFGS: 257 15:39:35 -277.231218 0.019102 BFGS: 258 15:39:35 -277.231233 0.017601 BFGS: 259 15:39:36 -277.231386 0.009473 BFGS: 260 15:39:36 -277.231497 0.016103 BFGS: 261 15:39:36 -277.231603 0.018446 BFGS: 262 15:39:37 -277.231713 0.017430 BFGS: 263 15:39:37 -277.228573 0.013620 BFGS: 264 15:39:37 -277.226576 0.006904 BFGS: 265 15:39:38 -277.226588 0.005280 BFGS: 266 15:39:38 -277.226598 0.002370 BFGS: 267 15:39:39 -277.226597 0.001668 BFGS: 268 15:39:39 -277.226599 0.001683 BFGS: 269 15:39:40 -277.226600 0.001742 BFGS: 270 15:39:41 -277.226603 0.001816 BFGS: 271 15:39:41 -277.226607 0.002977 BFGS: 272 15:39:42 -277.226615 0.005007 BFGS: 273 15:39:42 -277.226630 0.007893 BFGS: 274 15:39:43 -277.226656 0.010537 BFGS: 275 15:39:43 -277.226687 0.010211 BFGS: 276 15:39:44 -277.226704 0.005554 BFGS: 277 15:39:44 -277.226705 0.001383 BFGS: 278 15:39:44 -277.226705 0.001190 BFGS: 279 15:39:45 -277.226705 0.001195 BFGS: 280 15:39:45 -277.226706 0.001200 BFGS: 281 15:39:45 -277.226706 0.001206 BFGS: 282 15:39:46 -277.226706 0.001213 BFGS: 283 15:39:46 -277.226707 0.001254 BFGS: 284 15:39:46 -277.226710 0.002188 BFGS: 285 15:39:47 -277.226715 0.003631 BFGS: 286 15:39:47 -277.226726 0.005576 BFGS: 287 15:39:47 -277.226746 0.007352 BFGS: 288 15:39:48 -277.226773 0.007092 BFGS: 289 15:39:48 -277.226791 0.003907 BFGS: 290 15:39:49 -277.226795 0.000904 BFGS: 291 15:39:49 -277.226795 0.000705 BFGS: 292 15:39:49 -277.226795 0.000718 BFGS: 293 15:39:50 -277.226795 0.000722 BFGS: 294 15:39:50 -277.226795 0.000728 BFGS: 295 15:39:51 -277.226795 0.000729 BFGS: 296 15:39:51 -277.226795 0.000729 BFGS: 297 15:39:51 -277.226795 0.000728 BFGS: 298 15:39:51 -277.226795 0.000723 BFGS: 299 15:39:52 -277.226796 0.000831 BFGS: 300 15:39:52 -277.226797 0.001417 BFGS: 301 15:39:52 -277.226798 0.002363 BFGS: 302 15:39:53 -277.226801 0.003862 BFGS: 303 15:39:53 -277.226806 0.006076 BFGS: 304 15:39:53 -277.226816 0.008818 BFGS: 305 15:39:54 -277.226830 0.010673 BFGS: 306 15:39:54 -277.226842 0.008846 BFGS: 307 15:39:55 -277.226844 0.003721 BFGS: 308 15:39:55 -277.226843 0.000516 BFGS: 309 15:39:56 -277.226843 0.000030 BFGS: 310 15:39:56 -277.226843 0.000011 BFGS: 311 15:39:57 -277.226843 0.000004 BFGS: 312 15:39:57 -277.226843 0.000001 BFGS: 313 15:39:58 -277.226843 0.000000 BFGS: 314 15:39:58 -277.226843 0.000000 BFGS: 315 15:39:59 -277.226843 0.000000 BFGS: 316 15:39:59 -277.226843 0.000000 Minimization converged after 316 steps. Maximum force component: 6.4049619456220825e-09 eV/Angstrom Maximum stress component: 1.0869270155780762e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.32634664 0.46128318 0.92805199] [0.67365336 0.53871682 0.42805199] [0.82634664 0.03871682 0.92805199] [0.17365336 0.96128318 0.42805199] [0.43131604 0.13849837 0.78676343] [0.56868396 0.86150163 0.28676343] [0.93131604 0.36150163 0.78676343] [0.06868396 0.63849837 0.28676343] [0.35102041 0.60456505 0.84134714] [0.64897959 0.39543495 0.34134714] [0.85102041 0.89543495 0.84134714] [0.14897959 0.10456505 0.34134714] [0.3055122 0.5421288 0.0560075 ] [0.6944878 0.4578712 0.5560075 ] [0.8055122 0.9578712 0.0560075 ] [0.1944878 0.0421288 0.5560075 ] [0.25664383 0.39706711 0.86957112] [0.74335617 0.60293289 0.36957112] [0.75664383 0.10293289 0.86957112] [0.24335617 0.89706711 0.36957112] [0.46970984 0.24425541 0.68559469] [0.53029016 0.75574459 0.18559469] [0.96970984 0.25574459 0.68559469] [0.03029016 0.74425541 0.18559469] [0.48131515 0.99378344 0.82020001] [0.51868485 0.00621656 0.32020001] [0.98131515 0.50621656 0.82020001] [0.01868485 0.49378344 0.32020001] [0.36718381 0.05879455 0.71928469] [0.63281619 0.94120545 0.21928469] [0.86718381 0.44120545 0.71928469] [0.13281619 0.55879455 0.21928469] [0.38667773 0.20852933 0.21603314] [0.61332227 0.79147067 0.71603314] [0.88667773 0.29147067 0.21603314] [0.11332227 0.70852933 0.71603314] [0.29559706 0.05384498 0.04451787] [0.70440294 0.94615502 0.54451787] [0.79559706 0.44615502 0.04451787] [0.20440294 0.55384498 0.54451787] [0.54614784 0.32881288 0.09803283] [0.45385216 0.67118712 0.59803283] [0.04614784 0.17118712 0.09803283] [0.95385216 0.82881288 0.59803283] [0.13456513 0.97873608 0.93428209] [0.86543487 0.02126392 0.43428209] [0.63456513 0.52126392 0.93428209] [0.36543487 0.47873608 0.43428209] [0.40319011 0.2753292 0.94960689] [0.59680989 0.7246708 0.44960689] [0.90319011 0.2246708 0.94960689] [0.09680989 0.7753292 0.44960689] [0.37073382 0.1129691 0.09032036] [0.62926618 0.8870309 0.59032036] [0.87073382 0.3870309 0.09032036] [0.12926618 0.6129691 0.59032036] [0.11689315 0.16579274 0.07184258] [0.88310685 0.83420726 0.57184258] [0.61689315 0.33420726 0.07184258] [0.38310685 0.66579274 0.57184258] [0.06007591 0.89176202 0.85076418] [0.93992409 0.10823798 0.35076418] [0.56007591 0.60823798 0.85076418] [0.43992409 0.39176202 0.35076418] [0.22442369 0.91248587 0.90837951] [0.77557631 0.08751413 0.40837951] [0.72442369 0.58751413 0.90837951] [0.27557631 0.41248587 0.40837951]] cellpar = Cell([13.511660123116817, 5.755091663427145, 7.4963857896671975]) forces = [[-9.91647337e-10 2.53011636e-09 -1.26303756e-09] [ 9.91647337e-10 -2.53011636e-09 -1.26303756e-09] [-9.91647337e-10 -2.53011636e-09 -1.26303756e-09] [ 9.91647337e-10 2.53011636e-09 -1.26303756e-09] [ 1.41580807e-09 1.60677236e-09 -2.55672999e-09] [-1.41580807e-09 -1.60677236e-09 -2.55672999e-09] [ 1.41580807e-09 -1.60677236e-09 -2.55672999e-09] [-1.41580807e-09 1.60677236e-09 -2.55672999e-09] [ 7.70282233e-11 5.13783135e-10 1.23548452e-09] [-7.70282233e-11 -5.13783135e-10 1.23548452e-09] [ 7.70282233e-11 -5.13783135e-10 1.23548452e-09] [-7.70282233e-11 5.13783135e-10 1.23548452e-09] [-3.91800602e-10 1.06615295e-11 -1.68103612e-09] [ 3.91800602e-10 -1.06615295e-11 -1.68103612e-09] [-3.91800602e-10 -1.06615295e-11 -1.68103612e-09] [ 3.91800602e-10 1.06615295e-11 -1.68103612e-09] [ 1.30282527e-10 -2.69022701e-10 1.33629336e-09] [-1.30282527e-10 2.69022701e-10 1.33629336e-09] [ 1.30282527e-10 2.69022701e-10 1.33629336e-09] [-1.30282527e-10 -2.69022701e-10 1.33629336e-09] [-5.93706836e-10 -6.97631910e-10 1.75777947e-09] [ 5.93706836e-10 6.97631910e-10 1.75777947e-09] [-5.93706836e-10 6.97631910e-10 1.75777947e-09] [ 5.93706836e-10 -6.97631910e-10 1.75777947e-09] [ 1.15158834e-09 -8.63289944e-10 3.75160955e-10] [-1.15158834e-09 8.63289944e-10 3.75160955e-10] [ 1.15158834e-09 8.63289944e-10 3.75160955e-10] [-1.15158834e-09 -8.63289944e-10 3.75160955e-10] [-1.36544295e-09 -4.10863298e-10 -1.93554817e-10] [ 1.36544295e-09 4.10863298e-10 -1.93554817e-10] [-1.36544295e-09 4.10863298e-10 -1.93554817e-10] [ 1.36544295e-09 -4.10863298e-10 -1.93554817e-10] [-1.87474760e-10 -4.97123462e-10 -7.52152705e-10] [ 1.87474760e-10 4.97123462e-10 -7.52152705e-10] [-1.87474760e-10 4.97123462e-10 -7.52152705e-10] [ 1.87474760e-10 -4.97123462e-10 -7.52152705e-10] [ 1.83300584e-09 1.03935674e-09 8.68888309e-10] [-1.83300584e-09 -1.03935674e-09 8.68888309e-10] [ 1.83300584e-09 -1.03935674e-09 8.68888309e-10] [-1.83300584e-09 1.03935674e-09 8.68888309e-10] [ 1.05259477e-09 2.13219341e-10 -8.18653870e-10] [-1.05259477e-09 -2.13219341e-10 -8.18653870e-10] [ 1.05259477e-09 -2.13219341e-10 -8.18653870e-10] [-1.05259477e-09 2.13219341e-10 -8.18653870e-10] [-2.61071985e-09 4.04176946e-10 5.85531442e-10] [ 2.61071985e-09 -4.04176946e-10 5.85531442e-10] [-2.61071985e-09 -4.04176946e-10 5.85531442e-10] [ 2.61071985e-09 4.04176946e-10 5.85531442e-10] [-2.51708395e-10 -1.28957697e-09 2.57893398e-10] [ 2.51708395e-10 1.28957697e-09 2.57893398e-10] [-2.51708395e-10 1.28957697e-09 2.57893398e-10] [ 2.51708395e-10 -1.28957697e-09 2.57893398e-10] [-5.30594647e-11 2.12375448e-10 3.00484668e-09] [ 5.30594647e-11 -2.12375448e-10 3.00484668e-09] [-5.30594647e-11 -2.12375448e-10 3.00484668e-09] [ 5.30594647e-11 2.12375448e-10 3.00484668e-09] [-8.00082876e-10 3.73395859e-09 3.59351858e-09] [ 8.00082876e-10 -3.73395859e-09 3.59351858e-09] [-8.00082876e-10 -3.73395859e-09 3.59351858e-09] [ 8.00082876e-10 3.73395859e-09 3.59351858e-09] [-4.33817584e-09 -2.13978341e-09 -2.85143477e-09] [ 4.33817584e-09 2.13978341e-09 -2.85143477e-09] [-4.33817584e-09 2.13978341e-09 -2.85143477e-09] [ 4.33817584e-09 -2.13978341e-09 -2.85143477e-09] [ 6.40496195e-09 -3.11619100e-09 -2.89879526e-09] [-6.40496195e-09 3.11619100e-09 -2.89879526e-09] [ 6.40496195e-09 3.11619100e-09 -2.89879526e-09] [-6.40496195e-09 -3.11619100e-09 -2.89879526e-09]] stress = [-1.08692702e-10 -5.92220222e-11 -3.13035571e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.030930008739959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0